Strain-controlled graphdiyne membrane for CO2/CH4 separation: First-principle and molecular dynamic simulation

2020 ◽  
Vol 28 (7) ◽  
pp. 1898-1903
Author(s):  
Xin Zheng ◽  
Shuai Ban ◽  
Bei Liu ◽  
Guangjin Chen
Keyword(s):  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
First Principle

First Principle Molecular Dynamic Simulation of the GexAsxS100-2x Glasses

2013 ◽  
Vol 798-799 ◽  
pp. 101-106
Author(s):  
Li An Chen ◽  
Hong Jing Li
Keyword(s):  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Dam Break ◽  
First Principle ◽  
Small Reservoir ◽  
Safety Operation

Recently, there were many accident of small dam break of reservoir in China, which reflects a problem in construction and management of small reservoir. By studying over 306 reservoirs which have been reinforced, the main problems to the safety operation of reservoir were concluded. The main 17 problems and 10 questions were discussed in this paper and the answers and suggestions are also made.

Tunable Hydrogen Separation in Porous Graphene Membrane: First-Principle and Molecular Dynamic Simulation

2014 ◽  
Vol 6 (11) ◽  
pp. 8048-8058 ◽  
Author(s):  
Yehan Tao ◽  
Qingzhong Xue ◽  
Zilong Liu ◽  
Meixia Shan ◽  
Cuicui Ling ◽  
...  
Keyword(s):  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Hydrogen Separation ◽  
First Principle ◽  
Porous Graphene ◽  
Graphene Membrane

Hyperconjugation-induced chromism in linear responsive polymers

2019 ◽  
Vol 7 (42) ◽  
pp. 13130-13138 ◽  
Author(s):  
Yeol Kyo Choi ◽  
Sang Yup Lee ◽  
Dong June Ahn
Keyword(s):  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Conjugated Polymer ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Responsive Polymers

Nature underlying optical and spectroscopic responses in polydiacetylene, a conjugated polymer showing a blue-to-red transition is explored by first principle calculation and molecular dynamic simulation for its thermochromic reversibility.

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